MassBank Record: MSBNK-Kyoto_Univ-CA000004
ACCESSION: MSBNK-Kyoto_Univ-CA000004
RECORD_TITLE: Astaxanthin; FAB-EBEB; MS2; m/z: 596.39; [M]+*
DATE: 2016.01.19 (Created 2010.04.01, modified 2011.05.10)
AUTHORS: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
LICENSE: CC BY-SA
PUBLICATION: Akimoto, N.; Takashi, M.; Fujiwara, Y.; Hashimoto, K.; Analysis of carotenoids by FAB CID-MS2 (in Japanese). J. Mass Spectrom. Soc. Jpn. 2000, 48, 32-41. doi:10.5702/massspec.48.32
COMMENT: Profile spectrum of this record is given as a JPEG file.
COMMENT: [Profile] CA000004.jpg
CH$NAME: Astaxanthin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C40H52O4
CH$EXACT_MASS: 596.38656
CH$SMILES: CC(=C1C=CC(=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC(C(C)(C)2)=C(C)C(=O)C(O)C2)C)C(=O)C(O)CC1(C)C
CH$IUPAC: InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-/m0/s1
CH$LINK: CAS
472-61-7
CH$LINK: LIPIDBANK
VCA0002
CH$LINK: NIKKAJI
J11.883D
CH$LINK: INCHIKEY
MQZIGYBFDRPAKN-UWFIBFSHSA-N
CH$LINK: COMPTOX
DTXSID00893777
AC$INSTRUMENT: JMS-HX/HX 110A, JEOL
AC$INSTRUMENT_TYPE: FAB-EBEB
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: ATOM_GUN_CURRENT 5 mA
AC$MASS_SPECTROMETRY: BOMBARDMENT 6 kV xenon
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 3 kV
AC$MASS_SPECTROMETRY: COLLISION_GAS Ar
AC$MASS_SPECTROMETRY: GAS_PRESSURE adjust to attenuate the intensity of the precursor ion by 30 %
AC$MASS_SPECTROMETRY: IONIZATION FAB
AC$MASS_SPECTROMETRY: MATRIX 1-2 uL m-NBA
AC$MASS_SPECTROMETRY: PROBE_TIP stainless-steel
MS$FOCUSED_ION: BASE_PEAK 119.0741
MS$FOCUSED_ION: PRECURSOR_M/Z 596.39
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+*
MS$DATA_PROCESSING: RELATIVE_M/Z normalised by peak(m/z=119.0741). set 999 for peak(m/z=596.3306,rel=5598).
PK$SPLASH: splash10-0002-2920020000-55f7d2a9c699a504befb
PK$NUM_PEAK: 767
PK$PEAK: m/z int. rel.int.
1.7636 0.03 2
4.5633 0.01 1
4.7181 0.01 1
6.7161 0.03 2
7.3887 0.01 1
14.0242 0.01 1
15.0271 0.10 6
16.3774 0.02 1
19.0371 0.02 1
22.9941 0.03 2
25.0116 0.02 1
26.0095 0.14 8
27.0249 0.92 52
28.0375 0.09 5
29.0347 1.05 59
30.0160 0.06 3
31.0141 0.14 8
31.9294 0.01 1
35.9301 0.01 1
37.0020 0.11 6
37.3451 0.01 1
38.0141 0.44 25
39.0267 2.74 153
39.7555 0.01 1
40.0297 0.35 20
41.0429 4.92 276
42.0299 0.15 8
42.5898 0.01 1
43.0322 4.41 247
44.0353 0.11 6
45.0333 0.13 7
47.0320 0.01 1
48.0218 0.01 1
48.3359 0.01 1
49.0260 0.08 4
49.2737 0.01 1
50.0226 0.90 50
51.0251 1.96 110
51.5561 0.02 1
52.0335 0.74 41
53.0394 3.44 193
54.0486 0.12 7
55.0489 6.39 358
56.0557 0.09 5
57.0615 1.61 90
58.0202 0.06 3
59.0517 0.31 17
59.7732 0.02 1
60.0049 0.01 1
61.0139 0.15 8
62.0334 0.58 32
63.0379 1.85 104
64.0380 0.46 26
65.0436 2.92 164
66.0495 0.52 29
67.0531 3.56 199
67.5039 0.01 1
68.0429 0.18 10
69.0618 3.74 209
70.0375 0.10 6
70.4371 0.02 1
71.0485 1.24 69
71.4470 0.01 1
72.0105 0.04 2
73.0364 0.22 12
73.7089 0.03 2
74.0244 0.60 34
74.4956 0.01 1
75.0351 0.78 44
75.6288 0.07 4
76.0127 0.36 20
77.0378 8.54 478
78.0517 1.79 100
79.0529 7.29 408
80.0533 0.68 38
81.0711 7.77 435
82.0388 0.14 8
83.0518 2.00 112
84.0302 0.11 6
84.3396 0.01 1
85.0567 2.04 114
86.0310 0.23 13
86.6305 0.01 1
87.0280 0.52 29
87.4017 0.07 4
88.0396 0.18 10
89.0389 1.47 82
90.0637 0.52 29
91.0639 17.40 974
92.0611 1.25 70
93.0809 7.61 426
94.0759 0.64 36
94.6009 0.02 1
95.0906 4.13 231
96.0493 0.26 15
96.3675 0.02 1
97.0857 0.73 41
98.0430 0.15 8
99.0409 0.19 11
99.5945 0.01 1
99.9994 0.03 2
101.0609 0.27 15
102.0663 1.22 68
103.0653 3.57 200
103.5857 0.08 4
104.0676 1.41 79
105.0830 17.68 990
106.0835 1.45 81
107.0985 7.74 433
108.0880 0.72 40
108.5097 0.05 3
109.1001 3.96 222
110.0676 0.23 13
110.5990 0.01 1
111.0775 1.35 76
111.4873 0.03 2
112.0228 0.08 4
113.0402 0.33 18
113.3072 0.07 4
114.0523 0.32 18
115.0504 10.05 563
116.0643 3.46 194
117.0613 9.10 510
118.0669 1.74 97
119.0741 17.84 999
120.0685 2.19 123
120.4584 0.08 4
121.0743 5.80 325
121.6121 0.03 2
122.0716 0.88 49
122.4927 0.04 2
123.0689 2.05 115
124.0675 1.14 64
125.0762 1.60 90
126.0315 0.74 41
127.0472 3.77 211
128.0396 12.12 679
129.0450 13.65 764
130.0530 4.57 256
131.0609 10.88 609
132.0570 2.99 167
133.0703 10.45 585
134.0718 2.29 128
135.0759 8.49 475
136.0433 1.58 88
136.4530 0.04 2
137.0354 6.05 339
138.0232 0.58 32
139.0209 1.90 106
140.0548 0.78 44
141.0372 9.88 553
142.0470 8.66 485
143.0608 15.22 852
144.0611 4.96 278
145.0653 14.04 786
146.0749 1.86 104
147.0783 8.48 475
148.0737 0.56 31
149.0732 1.98 111
150.0558 0.76 43
151.0571 2.30 129
152.0491 5.27 295
153.0538 6.46 362
154.0609 3.80 213
155.0750 10.84 607
156.0780 6.88 385
157.0894 12.79 716
158.0943 3.06 171
159.1030 8.15 456
160.0872 1.48 83
161.1096 5.34 299
162.1045 0.92 52
163.0942 1.83 102
163.4298 0.22 12
164.0787 0.88 49
165.0805 10.80 605
166.0876 3.31 185
167.1030 7.79 436
168.1072 3.17 178
169.1107 8.96 502
169.6059 0.14 8
170.1295 3.67 206
171.1238 6.69 375
172.1247 2.20 123
173.1340 5.55 311
174.1033 1.10 62
175.1291 2.49 139
176.0576 0.98 55
176.3818 0.14 8
177.1120 1.88 105
178.0765 5.76 323
179.0885 8.53 478
180.0967 3.66 205
181.0935 8.03 450
182.1046 3.18 178
183.1057 8.23 461
184.1120 2.32 130
185.1084 5.25 294
186.1160 1.28 72
186.4105 0.15 8
187.1076 2.90 162
188.1013 1.12 63
189.0789 4.42 248
190.0920 1.43 80
191.0678 3.79 212
192.0685 3.50 196
193.0865 6.26 351
194.0899 3.51 197
195.0923 8.91 499
196.0908 3.03 170
197.0990 6.25 350
198.0863 1.41 79
199.1064 3.29 184
200.0520 0.96 54
201.1037 2.08 116
201.4621 0.19 11
202.0764 2.62 147
203.0665 3.69 207
204.0816 1.04 58
205.0880 3.64 204
206.0934 2.66 149
206.4881 0.19 11
207.0932 5.52 309
208.0951 2.39 134
209.1113 5.88 329
210.1019 1.54 86
211.1160 4.32 242
212.1106 0.73 41
213.1057 2.10 118
214.1105 0.55 31
214.4111 0.19 11
215.0942 3.22 180
216.0969 1.68 94
217.1062 3.03 170
218.1083 1.40 78
219.1124 3.58 200
220.1154 2.18 122
221.1327 4.09 229
222.1165 1.56 87
223.1440 3.80 213
224.1488 0.81 45
225.1540 2.44 137
226.1132 1.05 59
227.1394 1.68 94
228.1086 1.14 64
229.1342 2.69 151
230.0980 1.36 76
231.1290 2.90 162
232.1325 1.58 88
233.1404 3.24 181
234.1471 1.29 72
235.1511 2.63 147
236.1461 0.82 46
237.1773 1.92 108
238.1592 0.80 45
238.4824 0.13 7
239.1414 2.05 115
240.1520 0.67 38
241.1521 1.73 97
242.1276 0.78 44
243.1346 1.48 83
244.1358 1.20 67
245.1451 2.12 119
245.6297 0.08 4
246.1579 0.98 55
247.1446 2.28 128
248.1440 0.79 44
249.1766 1.94 109
250.1581 0.53 30
251.1555 1.35 76
252.1454 1.06 59
253.1622 1.32 74
254.1309 0.46 26
254.6529 0.07 4
255.1640 1.38 77
256.1568 0.80 45
257.1671 1.56 87
257.5535 0.12 7
258.1606 0.65 36
258.5376 0.14 8
259.1461 1.47 82
260.1803 0.73 41
260.6325 0.11 6
261.1741 1.87 105
262.2105 0.59 33
263.1705 1.37 77
264.2373 0.39 22
265.1635 1.29 72
265.5929 0.11 6
266.1792 0.48 27
266.5147 0.10 6
267.1764 0.78 44
267.7112 0.10 6
268.1629 0.42 24
268.4375 0.09 5
269.1529 1.18 66
270.1651 0.55 31
271.1839 1.57 88
272.1857 0.44 25
272.6569 0.06 3
273.2114 1.35 76
273.7267 0.09 5
274.2216 0.43 24
275.1991 1.30 73
276.1707 0.43 24
277.1965 0.89 50
277.6329 0.03 2
278.2028 0.39 22
279.1920 0.77 43
280.1895 0.28 16
281.1934 0.77 43
282.1819 0.32 18
283.1785 0.93 52
284.2036 0.47 26
284.6581 0.12 7
285.2055 0.99 55
286.2359 0.43 24
286.5774 0.11 6
287.2162 1.00 56
288.2456 0.44 25
289.1934 1.17 66
290.1414 3.06 171
291.1495 0.52 29
292.2602 0.23 13
293.1790 0.60 34
294.2224 0.19 11
295.1780 0.68 38
296.1794 0.41 23
297.1969 1.89 106
298.2161 0.45 25
299.1867 1.13 63
299.6264 0.03 2
300.1891 0.30 17
300.6163 0.03 2
301.2091 0.71 40
302.1819 0.47 26
303.2039 0.59 33
304.1378 0.16 9
304.3461 0.09 5
305.1460 0.31 17
305.6479 0.05 3
306.1813 0.27 15
306.5144 0.07 4
307.1600 0.58 32
308.1642 0.18 10
308.6237 0.06 3
309.2159 0.77 43
309.6408 0.04 2
310.1257 0.15 8
310.5254 0.04 2
311.2048 0.79 44
312.1956 0.24 13
313.2135 0.58 32
314.1984 0.11 6
314.4276 0.05 3
315.1803 0.47 26
316.1877 0.14 8
316.6385 0.07 4
317.1812 0.38 21
318.1985 0.11 6
319.1337 0.30 17
319.7209 0.05 3
320.1989 0.15 8
321.2122 0.47 26
322.1796 0.13 7
322.4678 0.09 5
323.1916 0.49 27
324.1104 0.30 17
324.6934 0.04 2
325.2083 0.19 11
325.6647 0.04 2
326.2399 0.14 8
326.5728 0.09 5
327.1877 0.34 19
328.1072 0.16 9
328.3387 0.07 4
328.6922 0.01 1
329.2091 0.50 28
329.7356 0.04 2
330.2082 0.14 8
331.2361 0.26 15
331.5771 0.03 2
332.0991 0.13 7
332.4243 0.04 2
333.2002 0.32 18
333.7668 0.07 4
334.1683 0.12 7
335.2048 0.37 21
335.7065 0.04 2
336.2415 0.11 6
337.1497 0.19 11
338.1740 0.16 9
339.1948 0.35 20
340.2206 0.05 3
341.2751 0.41 23
342.1743 0.10 6
342.8167 0.05 3
343.1895 0.21 12
344.4128 0.09 5
345.1728 0.20 11
346.0885 0.08 4
347.2187 0.28 16
348.2188 0.06 3
349.2303 0.42 24
350.2419 0.24 13
351.2394 0.89 50
352.2211 0.14 8
353.1951 0.19 11
353.8243 0.01 1
354.2121 0.05 3
354.6650 0.05 3
355.2484 0.16 9
356.1258 0.05 3
356.3754 0.02 1
356.5995 0.01 1
357.2816 0.27 15
358.2722 0.07 4
358.6062 0.03 2
359.2201 0.09 5
359.7481 0.02 1
360.2412 0.08 4
360.5482 0.04 2
361.2164 0.35 20
361.5521 0.05 3
361.7303 0.03 2
362.2092 0.24 13
363.2292 0.53 30
364.2780 0.22 12
365.2567 0.38 21
366.1667 0.06 3
367.2264 0.15 8
367.6322 0.04 2
368.2560 0.10 6
369.2874 0.08 4
370.2218 0.09 5
370.6151 0.06 3
371.3331 0.10 6
372.1356 0.09 5
372.5576 0.02 1
373.2838 0.25 14
373.8014 0.02 1
374.3366 0.12 7
375.2542 0.44 25
375.7050 0.02 1
376.2961 0.37 21
377.2521 0.92 52
378.2242 0.25 14
379.2666 0.20 11
379.9321 0.03 2
380.2488 0.08 4
380.6372 0.01 1
381.2613 0.10 6
382.1878 0.05 3
382.6655 0.06 3
383.2292 0.10 6
383.9299 0.03 2
384.3344 0.03 2
385.1706 0.13 7
386.2298 0.13 7
387.2637 0.17 10
388.2006 0.12 7
389.1854 0.24 13
389.7193 0.02 1
390.2133 0.30 17
390.7935 0.04 2
391.3339 0.15 8
392.1931 0.04 2
392.8228 0.01 1
393.3856 0.10 6
393.6631 0.03 2
394.1892 0.03 2
394.7267 0.02 1
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396.1157 0.02 1
396.5017 0.04 2
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398.1224 0.06 3
398.4973 0.03 2
399.2488 0.10 6
399.8839 0.01 1
400.2413 0.02 1
400.7376 0.01 1
401.3488 0.19 11
402.2937 0.09 5
403.2530 0.12 7
403.6409 0.07 4
404.2859 0.02 1
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405.4562 0.05 3
406.2354 0.05 3
407.2159 0.14 8
407.6839 0.02 1
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409.8083 0.02 1
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412.2457 0.05 3
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418.2653 0.19 11
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424.1068 0.06 3
424.6463 0.02 1
425.2257 0.10 6
426.0191 0.05 3
426.4645 0.02 1
427.2468 0.14 8
427.5310 0.03 2
428.2863 0.17 10
428.7749 0.06 3
429.2728 0.19 11
430.2825 0.23 13
431.2780 0.10 6
431.6418 0.03 2
432.2848 0.06 3
433.3284 0.08 4
434.0098 0.03 2
434.6944 0.01 1
435.2690 0.02 1
435.6872 0.01 1
436.2522 0.07 4
437.0248 0.04 2
437.3090 0.03 2
438.2461 0.09 5
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439.4004 0.09 5
440.3776 0.10 6
441.2751 0.14 8
441.6983 0.03 2
442.2732 0.77 43
443.1676 5.44 305
444.3017 0.11 6
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450.6868 0.02 1
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472.2832 0.06 3
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480.7111 0.02 1
481.6678 0.11 6
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493.5761 0.04 2
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494.9064 0.03 2
495.3397 0.06 3
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499.7295 0.05 3
500.5821 0.09 5
501.2587 0.07 4
502.2233 0.09 5
503.3752 0.16 9
504.3367 3.19 179
504.8871 0.11 6
505.2615 0.17 10
505.5671 0.16 9
506.0007 0.06 3
506.4248 0.04 2
507.2025 0.07 4
507.6234 0.07 4
507.9466 0.04 2
508.3547 0.09 5
509.3822 0.16 9
510.1777 0.05 3
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511.2213 0.05 3
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512.5259 0.01 1
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517.3131 0.30 17
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519.5630 0.05 3
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522.7915 0.05 3
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523.9578 0.04 2
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529.3174 0.04 2
530.0846 0.06 3
530.7591 0.04 2
531.2258 0.05 3
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533.2416 0.12 7
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537.4640 0.06 3
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538.4922 0.07 4
539.3334 0.10 6
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578.3824 4.82 270
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603.5286 0.24 13
//
